2-nitro-5-(propan-2-yloxy)benzoic acid

• ChemBase ID: 258633
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1(c([N+](=O)[O-])ccc(c1)OC(C)C)C(=O)O
• Canonical SMILES: CC(Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C10H11NO5/c1-6(2)16-7-3-4-9(11(14)15)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: MHNZLVZHPKIHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 5-isopropoxy-2-nitrobenzoic acid
• Synonyms: 2-nitro-5-(propan-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD09814881
• PubChem SID: 164314543
• PubChem CID: 12719179

CALCULATED PROPERTIES

• Acid pKa: 2.0461097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0026351
• LogD (pH = 7.4): -1.3364865
• Log P: 2.1865246
• Molar Refractivity: 56.2695 cm^3
• Polarizability: 20.84693 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%